<div>Dear CP2K community,</div><div>I am still learning this code, so I apologize if this is a naive question.</div><div>Recently I have an odd issue during cell parameter optimization.</div><div><br /></div><div>The calculation runs just fine for several geometrical optimization step, and at one point the calculation just crashes stating :</div><div><br />An error occurred opening the file 'PROJECT-RESTART.kp' (UNIT = 1, IOSTAT = 116). Cannot open file 'PROJECT-RESTART.kp': Stale file handle.</div><div><br /></div><div>I am suspecting that it does not come from CP2K but rather the machine the calculation is running on, but I am not sure of that</div><div><br /></div><div>Here is a copy of my input file<br /></div><div><br /></div><div>&GLOBAL<br /> PRINT_LEVEL LOW<br /> WALLTIME 259000<br /> EXTENDED_FFT_LENGTHS .TRUE.<br /> RUN_TYPE CELL_OPT<br />&END GLOBAL<br />&MOTION<br /> &CELL_OPT<br /> KEEP_SYMMETRY FALSE<br /> KEEP_ANGLES FALSE<br /> MAX_FORCE 0.0001<br /> STEP_START_VAL 0<br /> RMS_DR 0.005<br /> PRESSURE_TOLERANCE 100<br /> RMS_FORCE 0.0001<br /> OPTIMIZER BFGS<br /> MAX_ITER 300<br /> MAX_DR 0.01<br /> TYPE DIRECT_CELL_OPT<br /> EXTERNAL_PRESSURE 0<br /> &BFGS<br /> TRUST_RADIUS 0.1<br /> &END BFGS<br /> &END CELL_OPT<br /> &PRINT<br /> &RESTART_HISTORY<br /> &EACH<br /> CELL_OPT 1<br /> &END EACH<br /> &END RESTART_HISTORY<br /> &TRAJECTORY<br /> FORMAT PDB<br /> &END TRAJECTORY<br /> &END PRINT<br />&END MOTION<br />&FORCE_EVAL<br /> METHOD Quickstep<br /> STRESS_TENSOR ANALYTICAL<br /> &PRINT<br /> &STRESS_TENSOR ON<br /> &END STRESS_TENSOR<br /> &FORCES ON<br /> &END FORCES<br /> &END PRINT<br /> &SUBSYS<br /> &CELL<br /> ABC 11.436 5.698 10.582<br /> PERIODIC XYZ<br /> SYMMETRY NONE<br /> ALPHA_BETA_GAMMA 91.61 129.59 96.70<br /> MULTIPLE_UNIT_CELL 1 1 1<br /> &END CELL<br /> &TOPOLOGY<br /> MULTIPLE_UNIT_CELL 1 1 1<br /> COORD_FILE_FORMAT PDB<br /> COORD_FILE_NAME input.pdb<br /> &END TOPOLOGY<br /> &KIND H<br /> POTENTIAL GTH-PBE<br /> BASIS_SET DZVP-MOLOPT-PBE-GTH-q1<br /> &END KIND<br /> &KIND C<br /> POTENTIAL GTH-PBE<br /> BASIS_SET DZVP-MOLOPT-PBE-GTH-q4<br /> &END KIND<br /> &END SUBSYS<br /> &DFT<br /> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> CHARGE 0<br /> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br /> BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH<br /> &MGRID<br /> REL_CUTOFF 30<br /> NGRIDS 4<br /> CUTOFF 400<br /> &END MGRID<br /> &QS<br /> EXTRAPOLATION_ORDER 3<br /> EXTRAPOLATION ASPC<br /> EPS_DEFAULT 1e-10<br /> &END QS<br /> &XC<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> REFERENCE_FUNCTIONAL PBE<br /> SCALING 0.0<br /> R_CUTOFF 10.0<br /> PARAMETER_FILE_NAME ./dftd3.dat<br /> TYPE DFTD3<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &XC_FUNCTIONAL PBE<br /> &PBE<br /> PARAMETRIZATION ORIG<br /> &END PBE<br /> &END XC_FUNCTIONAL<br /> &XC_GRID<br /> USE_FINER_GRID FALSE<br /> XC_DERIV PW<br /> &END XC_GRID<br /> &END XC<br /> &KPOINTS<br /> SYMMETRY FALSE<br /> FULL_GRID .True.<br /> SCHEME MONKHORST-PACK 4 8 4<br /> &END KPOINTS<br /> &POISSON<br /> PERIODIC XYZ<br /> POISSON_SOLVER PERIODIC<br /> &END POISSON<br /> &SCF<br /> ADDED_MOS 14<br /> EPS_SCF 1e-06<br /> MAX_SCF 400<br /> SCF_GUESS ATOMIC<br /> &DIAGONALIZATION .TRUE.<br /> ALGORITHM STANDARD<br /> &END DIAGONALIZATION<br /> &PRINT<br /> &RESTART<br /> BACKUP_COPIES 0<br /> &END RESTART<br /> &END PRINT<br /> &MIXING .TRUE.<br /> METHOD BROYDEN_MIXING<br /> BETA 1.25<br /> ALPHA 0.2<br /> NBUFFER 24<br /> &END MIXING<br /> &SMEAR TRUE<br /> METHOD FERMI_DIRAC<br /> ELECTRONIC_TEMPERATURE [K] 300<br /> &END SMEAR<br /> &END SCF</div><div> &END DFT<br />&END FORCE_EVAL<br /> <br /></div><div>Thanks in advance for your help<br /></div>
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